1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one

C19H26FNO3 — CID 95632201

IUPAC1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
SMILESC[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)CCOC[C@@H]1CCCO1
InChIInChI=1S/C19H26FNO3/c1-14-11-16(15-4-6-17(20)7-5-15)12-21(14)19(22)8-10-23-13-18-3-2-9-24-18/h4-7,14,16,18H,2-3,8-13H2,1H3/t14-,16+,18+/m1/s1
InChIKeyWSNDWUSDYKJPCT-HFTRVMKXSA-N
MW335.42 g/mol
LogP3.12
Rot. Bonds6

About 1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one

1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one (PubChem CID 95632201) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one.

Molecular Properties

Compound Name1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
PubChem CID95632201
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
SMILESC[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)CCOC[C@@H]1CCCO1
InChIInChI=1S/C19H26FNO3/c1-14-11-16(15-4-6-17(20)7-5-15)12-21(14)19(22)8-10-23-13-18-3-2-9-24-18/h4-7,14,16,18H,2-3,8-13H2,1H3/t14-,16+,18+/m1/s1
InChIKeyWSNDWUSDYKJPCT-HFTRVMKXSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 124741648
1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one
CID 136547898
2-amino-1-[(2R,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]ethanone
CID 124693574
1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
CID 55719707
1-(4-fluorophenyl)-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 18101613
(2S,3aS,7aS)-1-[3-[[(2R)-oxolan-2-yl]methoxy]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150075
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
CID 78875371
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
CID 119631117
(2R)-1-[3-[[(2R)-oxolan-2-yl]methoxy]propanoyl]piperidine-2-carboxylic acid
CID 129467409
(2S)-1-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]piperidine-2-carboxylic acid
CID 129467574
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95598403
tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate
CID 100734158

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one?
The IUPAC name of 1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one (CID 95632201) is 1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one.
What is the SMILES notation for 1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one?
The canonical SMILES for 1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one is C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)CCOC[C@@H]1CCCO1.
What is the InChIKey of 1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one?
The InChIKey is WSNDWUSDYKJPCT-HFTRVMKXSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-14-11-16(15-4-6-17(20)7-5-15)12-21(14)19(22)8-10-23-13-18-3-2-9-24-18/h4-7,14,16,18H,2-3,8-13H2,1H3/t14-,16+,18+/m1/s1.
What are the key properties of 1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one?
1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one has a molecular weight of 335.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one is sourced from PubChem (CID 95632201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).